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Intel oneapi/2024.2.0: config/meson.build:78:4: ERROR: Problem encountered: MKL not supported for this compiler. #252

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Intel oneapi/2024.2.0: config/meson.build:78:4: ERROR: Problem encountered: MKL not supported for this compiler.#252
@hongyi-zhao

Description

@hongyi-zhao
hongyi-zhao
opened on Aug 5, 2024

On Ubuntu 22.04.4 LTS, I tried to compile dftd4 main branch using intel oneapi/2024.2.0 and I noticed that the lapack package shipped with MKL cannot be used, so I must do the compilation as below:

$ module load oneapi/2024.2.0
$ sudo apt -y install liblapack-dev
$ pyenv shell dftd4
$ pip list
Package              Version
-------------------- -------
beautifulsoup4       4.12.3
cffi                 1.16.0
FORD                 7.0.5
graphviz             0.20.1
iniconfig            2.0.0
Jinja2               3.1.3
Markdown             3.4.4
markdown-include     0.7.2
markdown-it-py       3.0.0
MarkupSafe           2.1.5
mdurl                0.1.2
meson                1.5.1
packaging            24.1
pcpp                 1.30
pip                  24.2
pluggy               1.5.0
pycparser            2.21
Pygments             2.17.2
pytest               8.3.2
python-markdown-math 0.8
rich                 13.7.0
setuptools           65.5.0
soupsieve            2.5
toposort             1.7
tqdm                 4.64.1

# The following steps are run from the top level root directory of the local dftd4 repository  
$ CC=icx CXX=icpx FC=ifx MPICC=mpiicx MPICXX=mpiicpx MPIFC=mpiifx proxychains-ng-socks5 meson setup _build -Dapi_v2=true -Dpython=true -Dpython_version=$(pyenv which python)
Version: 1.5.1
Source dir: /home/werner/Public/repo/github.com/dftd4/dftd4.git
Build dir: /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build
Build type: native build
Project name: dftd4
Project version: 3.6.0
Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
Fortran linker for the host machine: ifx ld.bfd 2.38
Host machine cpu family: x86_64
Host machine cpu: x86_64
C compiler for the host machine: icx (intel-llvm 2024.2.0 "Intel(R) oneAPI DPC++/C++ Compiler 2024.2.0 (2024.2.0.20240602)")
C linker for the host machine: icx ld.bfd 2.38
Run-time dependency OpenMP found: YES 5.1
Found pkg-config: YES (/usr/bin/pkg-config) 0.29.2
Run-time dependency lapack found: YES 3.10.0
Library blas found: YES
Found CMake: /home/werner/.pyenv/shims/cmake (3.22.1)
Run-time dependency mctc-lib found: NO (tried pkgconfig and cmake)
Looking for a fallback subproject for the dependency mctc-lib

Executing subproject mctc-lib 

mctc-lib| Project name: mctc-lib
mctc-lib| Project version: 0.3.0
mctc-lib| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
mctc-lib| Fortran linker for the host machine: ifx ld.bfd 2.38
mctc-lib| Dependency openmp found: YES 5.1 (cached)
mctc-lib| Run-time dependency json-fortran found: NO (tried pkgconfig and cmake)
mctc-lib| Looking for a fallback subproject for the dependency json-fortran
mctc-lib| Building fallback subproject with default_library=static
mctc-lib| Using subprojects/mctc-lib/subprojects/json-fortran-8.2.5.wrap
mctc-lib| Downloading json-fortran-8.2.5 source from https://github.com/jacobwilliams/json-fortran/archive/refs/tags/8.2.5.tar.gz
Downloading file of unknown size.

Executing subproject mctc-lib:json-fortran-8.2.5

json-fortran-8.2.5| Project name: jsonfortran
json-fortran-8.2.5| Project version: 8.2.5
json-fortran-8.2.5| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
json-fortran-8.2.5| Fortran linker for the host machine: ifx ld.bfd 2.38
json-fortran-8.2.5| Build targets in project: 1
json-fortran-8.2.5| Subproject json-fortran-8.2.5 finished.

mctc-lib| Dependency json-fortran from subproject subprojects/json-fortran-8.2.5 found: YES 8.2.5
mctc-lib| Build targets in project: 4
mctc-lib| Subproject mctc-lib finished.

Dependency mctc-lib from subproject subprojects/mctc-lib found: YES 0.3.0
Run-time dependency multicharge found: NO (tried pkgconfig and cmake)
Looking for a fallback subproject for the dependency multicharge

Executing subproject multicharge 

multicharge| Project name: multicharge
multicharge| Project version: 0.2.0
multicharge| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
multicharge| Fortran linker for the host machine: ifx ld.bfd 2.38
multicharge| Dependency openmp found: YES 5.1 (cached)
multicharge| Dependency lapack found: YES 3.10.0 (cached)
multicharge| Run-time dependency blas found: YES 3.10.0
multicharge| Dependency mctc-lib found: YES 0.3.0 (cached)
multicharge| Run-time dependency mstore found: NO (tried pkgconfig and cmake)
multicharge| Looking for a fallback subproject for the dependency mstore

Executing subproject multicharge:mstore

mstore| Project name: mstore
mstore| Project version: 0.2.0
mstore| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
mstore| Fortran linker for the host machine: ifx ld.bfd 2.38
mstore| Dependency openmp found: YES 5.1 (cached)
mstore| Dependency mctc-lib found: YES 0.3.0 (cached)
mstore| Build targets in project: 9
mstore| Subproject mstore finished.

multicharge| Dependency mstore from subproject subprojects/mstore found: YES 0.2.0
multicharge| Build targets in project: 10
multicharge| Subproject multicharge finished.

Dependency multicharge from subproject subprojects/multicharge found: YES 0.2.0
Program tester.py found: YES (/home/werner/Public/repo/github.com/dftd4/dftd4.git/app/tester.py)
Program config/install-mod.py found: YES (/home/werner/Public/repo/github.com/dftd4/dftd4.git/config/install-mod.py)
Program asciidoctor found: YES (/usr/local/bin/asciidoctor)
Configuring dftd4.1 with command
Dependency mstore found: YES 0.2.0 (cached)
Program /home/werner/.pyenv/versions/dftd4/bin/python (cffi) found: YES (/home/werner/.pyenv/versions/dftd4/bin/python) modules: cffi
Run-time dependency python found: YES 3.11
Configuring _libdftd4.h with command
Configuring _libdftd4.c with command
Build targets in project: 17

dftd4 3.6.0

  Subprojects
    json-fortran-8.2.5: YES (from mctc-lib)
    mctc-lib          : YES
    mstore            : YES (from multicharge)
    multicharge       : YES

  User defined options
    api_v2            : true
    python            : true
    python_version    : /home/werner/.pyenv/versions/dftd4/bin/python

Found ninja-1.10.1 at /usr/bin/ninja

$ meson test -C _build --print-errorlogs
ninja: Entering directory `/home/werner/Public/repo/github.com/dftd4/dftd4.git/_build'
[1/159] Compiling C object test/api/api-tester.p/example.c.o
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
[113/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_data_en.f90.o
../src/dftd4/data/en.f90(68): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_electronegativity_sym
--------------------^
../src/dftd4/data/en.f90(83): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_electronegativity_num
--------------------^
[117/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_data_covrad.f90.o
../src/dftd4/data/covrad.f90(72): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_covalent_rad_sym
--------------------^
../src/dftd4/data/covrad.f90(87): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_covalent_rad_num
--------------------^
[119/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_version.f90.o
../src/dftd4/version.f90(38): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dftd4_version
--------------------^
[121/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_charge.f90.o
../src/dftd4/charge.f90(35): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_charges
--------------------^
[123/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_utils.f90.o
../src/dftd4/utils.f90(29): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: wrap_to_central_cell
--------------------^
[124/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_cutoff.f90.o
../src/dftd4/cutoff.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_lattice_points_cutoff
--------------------^
[126/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_ncoord.f90.o
../src/dftd4/ncoord.f90(45): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_coordination_number
--------------------^
[130/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_damping_rational.f90.o
../src/dftd4/damping/rational.f90(61): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion2
--------------------^
../src/dftd4/damping/rational.f90(282): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion3
--------------------^
../src/dftd4/damping/rational.f90(332): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion2
--------------------^
../src/dftd4/damping/rational.f90(397): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion3
--------------------^
[133/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_model.f90.o
../src/dftd4/model.f90(115): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: d4_ref
--------------------^
../src/dftd4/model.f90(128): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_with_checks
--------------------^
../src/dftd4/model.f90(278): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_no_checks
--------------------^
../src/dftd4/model.f90(417): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: weight_references
--------------------^
../src/dftd4/model.f90(548): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_atomic_c6
--------------------^
../src/dftd4/model.f90(645): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_polarizibilities
--------------------^
[136/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_disp.f90.o
../src/dftd4/disp.f90(40): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion
--------------------^
../src/dftd4/disp.f90(129): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_properties
--------------------^
../src/dftd4/disp.f90(173): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion
--------------------^
[137/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_numdiff.f90.o
../src/dftd4/numdiff.f90(36): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion_hessian
--------------------^
[138/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_param.f90.o
../src/dftd4/param.f90(99): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_functionals
--------------------^
../src/dftd4/param.f90(244): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_rational_damping_name
--------------------^
../src/dftd4/param.f90(265): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_rational_damping_id
--------------------^
[139/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_output.f90.o
../src/dftd4/output.f90(39): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_radii
--------------------^
../src/dftd4/output.f90(72): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_references
--------------------^
../src/dftd4/output.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_system_properties
--------------------^
../src/dftd4/output.f90(173): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_results
--------------------^
../src/dftd4/output.f90(225): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_pairwise
--------------------^
../src/dftd4/output.f90(277): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_damping_param
--------------------^
../src/dftd4/output.f90(312): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: turbomole_gradlatt
--------------------^
../src/dftd4/output.f90(402): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: turbomole_gradient
--------------------^
../src/dftd4/output.f90(514): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: json_results
--------------------^
../src/dftd4/output.f90(630): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: tagged_result
--------------------^
[142/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_api.f90.o
../src/dftd4/api.f90(92): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_version_api
--------------------^
../src/dftd4/api.f90(106): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_error_api
--------------------^
../src/dftd4/api.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: delete_error_api
--------------------^
../src/dftd4/api.f90(140): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: check_error_api
--------------------^
../src/dftd4/api.f90(165): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_error_api
--------------------^
../src/dftd4/api.f90(195): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_structure_api
--------------------^
../src/dftd4/api.f90(244): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: delete_structure_api
--------------------^
../src/dftd4/api.f90(263): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: update_structure_api
--------------------^
../src/dftd4/api.f90(306): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_api
--------------------^
../src/dftd4/api.f90(342): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: custom_d4_model_api
--------------------^
../src/dftd4/api.f90(380): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: delete_model_api
--------------------^
../src/dftd4/api.f90(400): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: new_rational_damping_api
--------------------^
../src/dftd4/api.f90(434): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: load_rational_damping_api
--------------------^
../src/dftd4/api.f90(471): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: delete_param_api
--------------------^
../src/dftd4/api.f90(491): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion_api
--------------------^
../src/dftd4/api.f90(571): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_numerical_hessian_api
--------------------^
../src/dftd4/api.f90(627): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion_api
--------------------^
../src/dftd4/api.f90(682): remark #7841: DLL IMPORT/EXPORT is not supported on this platform.   [DLLEXPORT]
   !DEC$ ATTRIBUTES DLLEXPORT :: get_properties_api
--------------------^
[149/159] Linking target test/api/api-tester
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
[159/159] Linking target test/unit/tester
 1/49 dftd4 / app-version                OK              0.23s
 2/49 dftd4 / app-help                   OK              0.23s
 3/49 dftd4 / app-help-run               OK              0.22s
 4/49 dftd4 / app-help-param             OK              0.21s
 5/49 dftd4 / app-param-list             OK              0.20s
 6/49 dftd4 / app-license                OK              0.19s
 7/49 dftd4 / app-citation               OK              0.18s
 8/49 mctc-lib / math                    OK              0.45s
 9/49 mctc-lib / read                    OK              0.45s
10/49 mctc-lib / read-aims               OK              0.44s
11/49 mctc-lib / read-ctfile             OK              0.43s
12/49 mctc-lib / read-gaussian           OK              0.43s
13/49 mctc-lib / read-genformat          OK              0.42s
14/49 mctc-lib / read-pdb                OK              0.41s
15/49 mctc-lib / read-qchem              OK              0.40s
16/49 mctc-lib / read-qcschema           OK              0.40s
17/49 mctc-lib / read-turbomole          OK              0.39s
18/49 mctc-lib / read-vasp               OK              0.38s
19/49 mctc-lib / read-xyz                OK              0.38s
20/49 mctc-lib / symbols                 OK              0.37s
21/49 mctc-lib / write                   OK              0.37s
22/49 mctc-lib / write-aims              OK              0.36s
23/49 mctc-lib / write-ctfile            OK              0.35s
24/49 mctc-lib / write-gaussian          OK              0.35s
25/49 mctc-lib / write-genformat         OK              0.34s
26/49 mctc-lib / write-pdb               OK              0.34s
27/49 mctc-lib / write-qchem             OK              0.33s
28/49 mctc-lib / write-turbomole         OK              0.32s
29/49 mctc-lib / write-vasp              OK              0.31s
30/49 mctc-lib / write-xyz               OK              0.31s
31/49 multicharge / wignerseitz          OK              0.28s
32/49 dftd4 / app-noargs                 EXPECTEDFAIL    0.20s   exit status 128
33/49 dftd4 / api-test                   OK              0.19s
34/49 multicharge / ncoord               OK              0.45s
35/49 dftd4 / pairwise                   OK              0.35s
36/49 dftd4 / app-r2scan3c-mod           OK              0.42s
37/49 dftd4 / app-r2scan3c-cli           OK              0.42s
38/49 dftd4 / app-gradient               OK              0.51s
39/49 dftd4 / model                      OK              0.45s
40/49 dftd4 / app-pair-analysis          OK              0.51s
41/49 dftd4 / app-r2scan3c               OK              0.55s
42/49 dftd4 / app-properties             OK              0.59s
43/49 dftd4 / ncoord                     OK              0.95s
44/49 multicharge / pbc                  OK              1.35s
45/49 multicharge / model                OK              1.96s
46/49 dftd4 / app-energy                 OK              1.91s
47/49 dftd4 / param                      OK              1.80s
48/49 dftd4 / periodic                   OK              1.98s
49/49 dftd4 / dftd4                      FAIL            2.62s   exit status 1
>>> MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 LD_LIBRARY_PATH=/home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/:/opt/intel/oneapi/2024.2.0/tbb/2021.13/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/2024.2.0/mpi/2021.13/opt/mpi/libfabric/lib:/opt/intel/oneapi/2024.2.0/mpi/2021.13/lib:/opt/intel/oneapi/2024.2.0/mkl/2024.2/lib:/opt/intel/oneapi/2024.2.0/ippcp/2021.12/lib:/opt/intel/oneapi/2024.2.0/ipp/2021.12/lib:/opt/intel/oneapi/2024.2.0/dpl/2022.6/lib:/opt/intel/oneapi/2024.2.0/dnnl/2024.2/lib:/opt/intel/oneapi/2024.2.0/debugger/2024.2/opt/debugger/lib:/opt/intel/oneapi/2024.2.0/dal/2024.5/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/opt/oclfpga/host/linux64/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/opt/compiler/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/lib MESON_TEST_ITERATION=1 MALLOC_PERTURB_=10 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/test/unit/tester dftd4
―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― ✀  ――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――
stdout:
 -2.438100727380593E-003
 -0.181515174569810     
stderr:
# Testing: dftd4
  Starting PBE-D4 ... (1/19)
       ... PBE-D4 [PASSED]
  Starting B97-D4 ... (2/19)
       ... B97-D4 [PASSED]
  Starting TPSS-D4 ... (3/19)
       ... TPSS-D4 [PASSED]
  Starting PWPB95-D4 ... (4/19)
       ... PWPB95-D4 [PASSED]
  Starting B2PLYP-D4 ... (5/19)
       ... B2PLYP-D4 [PASSED]
  Starting PW6B95-D4 ... (6/19)
       ... PW6B95-D4 [PASSED]
  Starting OLYP-D4 ... (7/19)
       ... OLYP-D4 [PASSED]
  Starting PBE0-D4 ... (8/19)
       ... PBE0-D4 [PASSED]
  Starting RPBE-D4-ATM ... (9/19)
       ... RPBE-D4-ATM [PASSED]
  Starting B2GPPLYP-D4-ATM ... (10/19)
       ... B2GPPLYP-D4-ATM [PASSED]
  Starting LH14t-calPBE-D4-ATM ... (11/19)
       ... LH14t-calPBE-D4-ATM [PASSED]
  Starting B1B95-D4-ATM ... (12/19)
       ... B1B95-D4-ATM [PASSED]
  Starting M06L-D4-ATM ... (13/19)
       ... M06L-D4-ATM [PASSED]
  Starting TPSSh-D4-ATM ... (14/19)
       ... TPSSh-D4-ATM [PASSED]
  Starting TPSSh-D4-ATM-AmF3 ... (15/19)
       ... TPSSh-D4-ATM-AmF3 [FAILED]
  Message: Floating point value missmatch
  Starting HF-D4-ATM ... (16/19)
       ... HF-D4-ATM [PASSED]
  Starting CAM-B3LYP-D4-ATM ... (17/19)
       ... CAM-B3LYP-D4-ATM [PASSED]
  Starting r2SCAN-3c ... (18/19)
       ... r2SCAN-3c [PASSED]
  Starting Actinides ... (19/19)
       ... Actinides [FAILED]
  Message: Floating point value missmatch
2 test(s) failed!
1
――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――


Summary of Failures:

49/49 dftd4 / dftd4              FAIL            2.62s   exit status 1

Ok:                 47  
Expected Fail:      1   
Fail:               1   
Unexpected Pass:    0   
Skipped:            0   
Timeout:            0   

Full log written to /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/meson-logs/testlog.txt

So, I wonder how to solve the following problems:

  1. How do we let dftd4 pick the lapack package shipped with MKL?
  2. There is a failed test, and I would like to know how to fix it.

Any suggestions or comments you might have for fixing these problems will be helpful.

Regards,
Zhao

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